2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27FN2O3S — CID 110830452

IUPAC2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NCC(=O)c2ccc(C)c(F)c2)sc2c1CCCC2
InChIInChI=1S/C22H27FN2O3S/c1-14-8-9-15(12-17(14)23)18(26)13-25-22-20(21(27)24-10-5-11-28-2)16-6-3-4-7-19(16)29-22/h8-9,12,25H,3-7,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBZSIBJMDFSTMQZ-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.14
Rot. Bonds9

About 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 110830452) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID110830452
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NCC(=O)c2ccc(C)c(F)c2)sc2c1CCCC2
InChIInChI=1S/C22H27FN2O3S/c1-14-8-9-15(12-17(14)23)18(26)13-25-22-20(21(27)24-10-5-11-28-2)16-6-3-4-7-19(16)29-22/h8-9,12,25H,3-7,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBZSIBJMDFSTMQZ-UHFFFAOYSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110826363
2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110827853
N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110828950
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
2-[(2-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 110830452) is 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NCC(=O)c2ccc(C)c(F)c2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BZSIBJMDFSTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-14-8-9-15(12-17(14)23)18(26)13-25-22-20(21(27)24-10-5-11-28-2)16-6-3-4-7-19(16)29-22/h8-9,12,25H,3-7,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 110830452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).